126071
  -OEChem-04232402502D

 38 41  0     1  0  0  0  0  0999 V2000
    2.6200   -2.7319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6484   -0.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    1.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8361    2.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166   -1.8639    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1770   -1.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521   -1.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0601   -0.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    0.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701    0.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -2.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8361   -0.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9542   -1.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8522   -1.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7022    0.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701    1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7022    1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8361    1.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6484    1.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2320    0.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9590    2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5670   -1.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -1.9035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808    0.3488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737   -0.3378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5415    0.7581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7434    0.7735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842   -3.0401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321   -3.2638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557   -2.4159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9566   -2.4550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927   -1.6110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8520    0.7343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5484    2.2969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1516    3.0788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    2.6821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 34  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126071

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
515

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAwYMAAAAAAAEjBwAAAGgAACAAADESgmAIyBIAABkCIAqhSgAACCAAkIAAIiAEECMgMJjaMNRqCeWCk4BEIuYeLzvDuwAACAAAQAACAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-hydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g]benzofuran-10,11-dione

> <PUBCHEM_IUPAC_CAS_NAME>
6-hydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g]benzofuran-10,11-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-hydroxy-1,6-dimethyl-8,9-dihydro-7<I>H</I>-naphtho[1,2-g][1]benzofuran-10,11-dione

> <PUBCHEM_IUPAC_NAME>
6-hydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,6-dimethyl-6-oxidanyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-hydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g]benzofuran-10,11-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16O4/c1-9-8-22-17-11-5-6-12-10(4-3-7-18(12,2)21)14(11)16(20)15(19)13(9)17/h5-6,8,21H,3-4,7H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JVRKHBLVECIWMZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
296.10485899

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16O4

> <PUBCHEM_MOLECULAR_WEIGHT>
296.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)O

> <PUBCHEM_CACTVS_TPSA>
67.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.10485899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  1  3
11  13  8
13  15  8
14  15  8
16  18  8
18  20  8
2  16  8
2  21  8
20  21  8
7  14  8
7  8  8
8  11  8

$$$$
